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PUBCHEM-ZINC00607915

 MMsINC code: MMs02711678
Type: Neutral
Formula: C23H25ClN4O4S
SMILES:   Clc1cc(NC(=O)Cc2ccc(S(=O)(=O)Nc3ncc(cn3)CC(C)C)cc2)c(OC)cc1
InChI:   InChI=1/C23H25ClN4O4S/c1-15(2)10-17-13-25-23(26-14-17)28-33(30,31)19-7-4-16(5-8-19)11-22(29)27-20-12-18(24)6-9-21(20)32-3/h4-9,12-15H,10-11H2,1-3H3,(H,27,29)(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.996 g/mol  logS: -7.07358  SlogP: 4.31904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592691  Sterimol/B1: 2.3434  Sterimol/B2: 4.7533  Sterimol/B3: 4.84772
  Sterimol/B4: 10.2345  Sterimol/L: 19.6761 
 
 Surface and Volume Properties
  Accessible surface: 772.1  Positive charged surface: 473.581  Negative charged surface: 298.519  Volume: 434.875
  Hydrophobic surface: 577.924  Hydrophilic surface: 194.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.